Open Access
Table 1
Reaction energies (including ZPE, ΔUr in kJ mol−1) at the MPWBlK7def2-TZVP level and at UCCSD(T)-F12/cc-pVTZ-F12 for the electronic energies (in parenthesis), activation energies (including ZPE, ΔUa) at the same level and crossover temperatures (Tc in K) for reactions (1) to (6).
| Reaction | ΔUr | ΔUa | Tc |
|---|---|---|---|
| Reaction (1) | −37.8 (−44.1) | 21.0 (30.3) | 362 |
| Reaction (2) | −19.2 (−27.3) | 40.2 (43.2) | 367 |
| Reaction (3) | −57.8 (−63.9) | 10.6 (9.9) | 233 |
| Reaction (4) | −54.5 (−61.3) | 10.3 (9.8) | 236 |
| Reaction (5) | −72.2 (−77.9) | 12.9 (14.8) | 297 |
| Reaction (6) | −60.1 (−66.7) | 18.6 (20.3) | 350 |
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